4-Tridecanone
PubChem CID: 98673
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| Compound Synonyms | 4-Tridecanone, Tridecan-4-one, 26215-90-7, n-Nonyl n-propyl ketone, EINECS 247-519-0, CHEMBL1922860, DTXSID80180854, MFCD00027351, NSC 158500, NSC-158500, n-Propyl n-nonyl ketone, Tridecan4one, tridecane-4-one, Nonyl propyl ketone, NSC158500, 4-Tridecanone, AldrichCPR, SCHEMBL11782997, DTXCID20103345, Q63W356HC2, BDBM50358402, AKOS009389859, AS-56496, DB-046894, NS00028051, 247-519-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCCCCCC=O)CCC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 129.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9KM66 |
| Iupac Name | tridecan-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H26O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWSRUPAFLPWLNO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9230769230769232 |
| Logs | -4.106 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.177 |
| Synonyms | 4-tridecanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 4-Tridecanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 198.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5093699999999997 |
| Inchi | InChI=1S/C13H26O/c1-3-5-6-7-8-9-10-12-13(14)11-4-2/h3-12H2,1-2H3 |
| Smiles | CCCCCCCCCC(=O)CCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
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